An efficient approach addressing the chemical complexity of Jiawei Fangji Huangqi decoction by integrating ultra‐high‐performance liquid chromatography/ion mobility‐quadrupole time‐of‐flight mass spectrometry and intelligent data processing workflows

Author:

Jiang Meiting12,Zhao Dongxue12,Zou Yadan12,Li Xiaohang12,Lou Jia12,Wang Yu12,Gao Xiumei123,Yang Wenzhi123

Affiliation:

1. State Key Laboratory of Component‐based Chinese Medicine Tianjin University of Traditional Chinese Medicine Tianjin P. R. China

2. Haihe Laboratory of Modern Chinese Medicine Tianjin University of Traditional Chinese Medicine Tianjin P. R. China

3. Key Laboratory of Pharmacology of Traditional Chinese Medical Formulae Ministry of Education Tianjin University of Traditional Chinese Medicine Tianjin P. R. China

Abstract

A challenge in the quality control of traditional Chinese medicine is the systematic multicomponent characterization of the compound formulae. Jiawei Fangji Huangqi, a modified form of Fangji Huangqi, is a prescription comprising seven herbal medicines. To address the chemical complexity of the Jiawei Fangji Huangqi decoction, we integrated ion mobility‐quadrupole time‐of‐flight high‐definition MSE coupled to ultra‐high‐performance liquid chromatography and intelligent data processing workflows available in the UNIFI software package. Good chromatographic separation was achieved on CORTECS UPLC T3 column within 52 min, and high‐accuracy MS2 data were acquired using high‐definition MSE in the negative and positive modes. A chemical library of 1250 compounds was created and incorporated into the UNIFI software to enable automatic peak annotation of the high‐definition MSE data. We identified or tentatively characterize 430 compounds in the Jiawei Fangji Huangqi decoction. The potential superiority of high‐definition MSE over conventional MS data acquisition approaches was revealed in its spectral quality (MS2), differentiation of isomers, separation of coeluting compounds, and target mass coverage. The multiple components of the Jiawei Fangji Huangqi decoction were elucidated, offering insight into its improved pharmacological action compared with that of the Fangji Huangqi formula.

Publisher

Wiley

Subject

Filtration and Separation,Analytical Chemistry

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